![CAS 1839150-56-9 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-(dimethylamino)-ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1839150-56-9.gif)
CAS RN: 1839150-56-9
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-(dimethylamino)-ethanone
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251006 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1839150-56-9
- Purity/Analytical Methods: >99.0%
1839150-56-9 / 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
Basic Information
CAS
1839150-56-9
Multi CAS
No
Molecular Formula
C26H29N7O2
Molecular Weight
471.600000
Exact Mass
471.238273
SMILES
CN(C)CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C26H29N7O2/c1-31(2)16-22(34)32-14-6-7-19(15-32)33-26-23(25(27)28-17-29-26)24(30-33)18-10-12-21(13-11-18)35-20-8-4-3-5-9-20/h3-5,8-13,17,19H,6-7,14-16H2,1-2H3,(H2,27,28,29)/t19-/m1/s1
InChIKey
IZNAFSDUTMZGSF-LJQANCHMSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
135.09
TPSA
102.4
LogP / Solubility
WLOGP
3.59
MLOGP
3.19
XLogP3
3.1
Consensus LogP
3.29
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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